Mo4C3
Alexandria ALEXAlex-ID: agm005487883 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4_125_spg139
Mo2C C
2023-03-17 22:49:54.445676
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005487883).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005487883
data_agm005487883
_cell_length_a 9.34129
_cell_length_b 9.34129
_cell_length_c 9.34129
_cell_angle_alpha 161.74321
_cell_angle_beta 161.74321
_cell_angle_gamma 25.93065
_cell_volume 79.97084
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo1 Mo 0.81633 0.81633 0.00000 1.00000
Mo2 Mo 0.18367 0.18367 0.00000 1.00000
Mo3 Mo 0.57168 0.57168 0.00000 1.00000
Mo4 Mo 0.42832 0.42832 0.00000 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
C2 C 0.69120 0.69120 0.00000 1.00000
C3 C 0.30880 0.30880 0.00000 1.00000
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